Dresden 2017 – wissenschaftliches Programm
MM 34.29: Poster
Dienstag, 21. März 2017, 18:30–20:30, P4
Computational thermodynamics applied to battery materials — •Sebastian Schwalbe1, Kai Trepte2, and Jens Kortus1 — 1TU Bergakademie Freiberg, Institute for Theoretical Physics, Germany — 2Technische Universität Dresden, Theoretical Chemistry, Germany
From the computational point of view battery materials (e.g. LixSiy, LixSny or FePO4) are numerically very demanding, as they are described by large unit cells with up to hundreds of atoms.
We present ab-initio thermodynamic data sets (e.g. isobaric heat capacities) calculated in the framework of density functional theory and the quasi-harmonic approximation.
Further, we used force-field potentials to reproduce ab-initio thermodynamic data reducing computational time .
Our goal is the construction of the phase diagram based on calculation without the need of experimental input.
Schwalbe et al., arXiv preprint arXiv:1610.08991